#------------------------------------------------------------------------------
#$Date: 2017-08-09 16:39:09 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/34/2003499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003499
loop_
_publ_author_name
'Viossat, B.'
'Nguyen-Huy Dung'
'Rodier, N.'
'Bentefrit, F.'
_publ_section_title
;
 Chlorure de cis-Chloro(diméthyl
 sulfoxyde)(metformine)platine(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              878
_journal_page_last               880
_journal_paper_doi               10.1107/S0108270194009674
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'évaporation d'une solution méthanolique'
_chemical_formula_sum            'C6 H17 Cl2 N5 O Pt S'
_chemical_formula_weight         473.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 117.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.169(3)
_cell_length_b                   10.932(3)
_cell_length_c                   16.120(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.38
_cell_measurement_theta_min      8.79
_cell_volume                     2848.5(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2877
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        'non significatives'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.47
_exptl_absorpt_correction_T_max  1.330
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'jaune p\^ale'
_exptl_crystal_density_diffrn    2.21
_exptl_crystal_density_meas      2.20
_exptl_crystal_description       parallélépipède
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.9(2)
_refine_diff_density_min         -0.9(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1816
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1816
_reflns_number_total             2877
_reflns_observed_criterion       'I >= 3\s(I)'
_cod_data_source_file            pa1121.cif
_cod_data_source_block           pa1121a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2842(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003499
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Pt 1.00855(2) .16633(4) .60610(2) .04113(8) 0
Cl(1) 1.0719(2) .3542(2) .6232(2) .0573(8) 0
Cl(2) .8116(1) .6548(3) .7144(2) .0563(6) 0
S .8829(1) .2463(2) .5514(2) .0490(6) 0
O .8181(4) .1531(7) .5176(6) .071(3) 0
N(1) 1.2132(5) -.0715(8) .7385(6) .052(3) 2
N(2) 1.1188(4) .0829(7) .6607(5) .044(2) 1
N(3) 1.0743(4) -.1175(7) .6754(5) .044(2) 1
N(4) .9554(4) .0048(8) .5890(5) .052(2) 1
N(5) .9428(4) -.2033(7) .6069(5) .049(2) 0
C(1) 1.1349(5) -.0284(9) .6900(6) .045(3) 0
C(2) .9899(5) -.1012(9) .6212(6) .046(3) 0
C(3) .8749(6) .331(1) .6409(6) .072(3) 3
C(4) .8594(6) .361(1) .4635(7) .065(3) 3
C(51) .8529(6) -.192(1) .5493(8) .058(4) 3
C(52) .9746(6) -.329(1) .6245(7) .056(3) 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Pt S 93.60(10) yes
Cl(1) Pt N(2) 90.5(2) yes
Cl(1) Pt N(4) 178.5(3) yes
S Pt N(2) 175.0(3) yes
S Pt N(4) 87.0(2) yes
N(2) Pt N(4) 88.9(3) yes
Pt S O 112.4(3) yes
Pt S C(3) 109.6(3) yes
Pt S C(4) 114.9(4) yes
O S C(3) 108.4(6) yes
O S C(4) 109.4(5) yes
C(3) S C(4) 101.4(6) yes
Pt N(2) C(1) 127.2(7) yes
C(1) N(3) C(2) 124.9(8) yes
Pt N(4) C(2) 128.6(6) yes
C(2) N(5) C(51) 117.8(8) yes
C(2) N(5) C(52) 125.1(8) yes
C(51) N(5) C(52) 115.4(8) yes
N(1) C(1) N(2) 122.8(9) yes
N(1) C(1) N(3) 113.0(8) yes
N(2) C(1) N(3) 124.3(7) yes
N(3) C(2) N(4) 123.8(8) yes
N(3) C(2) N(5) 115.5(8) yes
N(4) C(2) N(5) 120.7(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl(1) 2.308(3) yes
Pt S 2.216(3) yes
Pt N(2) 2.003(7) yes
Pt N(4) 1.971(9) yes
S O 1.462(8) yes
S C(3) 1.780(10) yes
S C(4) 1.790(10) yes
N(1) C(1) 1.360(10) yes
N(2) C(1) 1.290(10) yes
N(3) C(1) 1.410(10) yes
N(3) C(2) 1.390(10) yes
N(4) C(2) 1.310(10) yes
N(5) C(2) 1.360(10) yes
N(5) C(51) 1.470(10) yes
N(5) C(52) 1.460(10) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N(1) Cl(2) 3.180(10) 5_545 yes
N(1) Cl(2) 3.169(9) 4_746 yes
N(2) Cl(1) 3.070(8) . yes
N(2) Cl(2) 3.297(8) 5_545 yes
N(3) Cl(2) 3.208(8) 4_746 yes
N(4) O 2.750(10) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N(4) Pt N(2) C(1) -15.2(8) yes
N(2) Pt N(4) C(2) 10.4(8) yes
Pt N(2) C(1) N(1) -169.9(7) yes
Pt N(2) C(1) N(3) 10.0(10) yes
C(2) N(3) C(1) N(1) -174.1(8) yes
C(2) N(3) C(1) N(2) 6.0(10) yes
C(1) N(3) C(2) N(4) -11.0(10) yes
C(1) N(3) C(2) N(5) 172.3(8) yes
Pt N(4) C(2) N(3) .0(10) yes
Pt N(4) C(2) N(5) 176.2(6) yes
C(51) N(5) C(2) N(3) -179.5(8) yes
C(51) N(5) C(2) N(4) 4.0(10) yes
C(52) N(5) C(2) N(3) -15.0(10) yes
C(52) N(5) C(2) N(4) 168.2(9) yes
